NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
588938 |
2mg4   |
19585 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mg4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 240
_Stereo_assign_list.Swap_count 70
_Stereo_assign_list.Swap_percentage 29.2
_Stereo_assign_list.Deassign_count 138
_Stereo_assign_list.Deassign_percentage 57.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 319.181
_Stereo_assign_list.Total_e_high_states 751.133
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 2 GLU QB 152 no 100.0 100.0 0.022 0.022 0.000 5 1 no 0.471 0 0
1 2 GLU QG 230 no 90.0 90.9 0.027 0.029 0.003 2 1 no 0.475 0 0
1 3 LYS QB 190 no 20.0 1.9 0.022 1.189 1.167 4 2 yes 2.468 2 4
1 3 LYS QD 174 no 70.0 52.0 0.318 0.610 0.293 5 5 yes 1.214 1 4
1 3 LYS QE 200 no 70.0 21.0 0.444 2.119 1.675 4 4 yes 1.052 1 4
1 3 LYS QG 168 no 70.0 48.4 0.268 0.554 0.285 5 2 yes 1.143 2 2
1 4 ARG QB 70 no 60.0 46.4 2.562 5.518 2.957 11 5 yes 3.959 8 13
1 4 ARG QD 210 no 60.0 20.5 0.330 1.604 1.274 3 1 yes 2.380 2 3
1 4 ARG QG 180 no 60.0 51.9 0.445 0.858 0.413 4 1 no 0.841 0 5
1 5 PRO QB 128 no 60.0 29.3 0.135 0.461 0.326 6 1 no 0.754 0 5
1 6 ARG QB 189 yes 90.0 80.9 1.107 1.369 0.262 4 2 yes 1.099 1 1
1 6 ARG QD 142 yes 80.0 39.5 0.853 2.158 1.305 6 4 yes 1.434 4 11
1 6 ARG QG 167 yes 80.0 56.3 0.776 1.378 0.602 5 2 yes 1.143 1 5
1 8 GLU QB 76 no 60.0 85.9 0.529 0.616 0.087 10 5 no 0.000 0 0
1 8 GLU QG 122 no 70.0 82.5 1.929 2.339 0.409 7 4 yes 1.003 1 2
1 9 PHE QB 8 yes 100.0 60.4 7.621 12.608 4.987 28 12 yes 2.401 11 24
1 9 PHE QD 170 yes 100.0 92.9 4.240 4.565 0.325 5 3 no 0.553 0 1
1 10 SER QB 58 yes 90.0 90.6 0.853 0.941 0.088 13 0 no 0.678 0 1
1 11 GLU QB 146 no 30.0 22.9 0.023 0.100 0.077 5 0 no 0.630 0 2
1 12 GLU QB 68 no 70.0 7.7 0.329 4.261 3.933 11 4 yes 2.360 10 30
1 12 GLU QG 90 no 30.0 2.0 0.060 2.930 2.871 9 6 yes 3.750 3 8
1 13 GLN QB 20 no 70.0 47.6 0.533 1.120 0.587 21 8 yes 1.429 3 8
1 13 GLN QG 67 no 60.0 30.9 0.839 2.710 1.871 11 4 yes 1.625 8 11
1 14 LYS QB 136 no 100.0 94.7 1.092 1.153 0.061 6 3 no 0.404 0 0
1 14 LYS QD 188 no 50.0 33.4 0.215 0.645 0.430 4 2 yes 0.977 0 8
1 14 LYS QE 194 no 60.0 21.3 0.322 1.514 1.191 4 3 yes 1.414 5 6
1 14 LYS QG 106 no 90.0 57.0 0.800 1.404 0.604 8 4 no 0.477 0 0
1 15 LYS QB 108 no 50.0 53.3 0.670 1.258 0.588 8 5 yes 1.633 2 5
1 15 LYS QD 214 no 70.0 20.0 0.033 0.165 0.132 3 3 no 0.468 0 0
1 15 LYS QE 92 yes 90.0 3.2 0.102 3.230 3.128 9 7 yes 2.430 8 19
1 15 LYS QG 141 no 60.0 1.0 0.004 0.427 0.423 6 4 yes 0.891 0 5
1 17 LEU QB 42 yes 100.0 99.2 1.811 1.826 0.015 18 10 no 0.102 0 0
1 17 LEU QD 6 no 100.0 82.8 15.758 19.029 3.270 44 20 yes 1.120 2 13
1 18 ASP QB 96 no 50.0 89.4 0.029 0.033 0.003 8 0 no 0.181 0 0
1 19 LEU QB 166 no 30.0 100.0 0.018 0.018 0.000 5 2 no 0.000 0 0
1 19 LEU QD 16 no 100.0 76.7 6.759 8.813 2.054 24 16 yes 1.930 4 15
1 21 PHE QB 229 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 24 ASP QB 199 yes 80.0 12.9 0.543 4.217 3.673 4 4 yes 2.452 1 5
1 25 ARG QB 238 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 ARG QB 187 no 60.0 5.7 0.022 0.383 0.361 4 2 no 0.459 0 0
1 26 ARG QD 237 no 70.0 47.7 0.768 1.609 0.841 1 0 yes 3.918 1 2
1 27 LEU QB 40 no 70.0 49.8 1.970 3.959 1.989 18 9 yes 3.293 8 9
1 27 LEU QD 2 no 90.0 61.7 25.193 40.835 15.643 48 18 yes 2.971 44 110
1 29 PRO QB 208 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 PRO QD 207 no 10.0 51.1 0.109 0.213 0.104 3 0 no 0.919 0 1
1 30 GLU QB 95 no 50.0 68.8 1.542 2.241 0.699 8 0 yes 2.355 5 5
1 30 GLU QG 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 TRP QB 145 yes 90.0 50.6 0.366 0.724 0.358 5 0 yes 1.169 1 3
1 32 ARG QB 26 no 70.0 16.6 1.270 7.640 6.370 20 10 yes 3.060 14 26
1 32 ARG QD 212 no 30.0 100.0 0.055 0.055 0.000 3 2 no 0.000 0 0
1 33 ARG QB 135 no 50.0 7.7 0.094 1.223 1.130 6 3 yes 0.945 0 7
1 33 ARG QD 84 no 70.0 28.1 0.935 3.327 2.393 9 4 yes 2.074 5 14
1 33 ARG QG 165 no 50.0 74.7 0.091 0.121 0.031 5 2 no 0.317 0 0
1 34 TYR QB 50 yes 80.0 29.7 0.201 0.677 0.475 15 4 yes 1.212 1 3
1 34 TYR QD 116 yes 90.0 70.0 1.154 1.648 0.494 7 2 no 0.748 0 8
1 35 LEU QB 54 no 70.0 15.9 0.267 1.677 1.411 14 7 yes 2.199 3 7
1 35 LEU QD 36 no 90.0 74.1 3.222 4.347 1.125 18 6 yes 1.527 3 8
1 36 SER QB 46 no 70.0 39.4 3.799 9.632 5.833 16 4 yes 2.474 15 28
1 37 GLN QB 164 no 30.0 10.2 0.035 0.344 0.309 5 2 no 0.484 0 0
1 38 ARG QB 186 no 60.0 7.2 0.085 1.175 1.090 4 2 yes 1.505 1 3
1 38 ARG QD 232 no 90.0 1.2 0.020 1.586 1.566 2 2 yes 1.412 2 3
1 38 ARG QG 223 no 10.0 84.3 0.019 0.023 0.004 2 0 no 0.142 0 0
1 39 LEU QB 56 yes 100.0 58.0 0.914 1.576 0.663 14 9 yes 1.133 1 3
1 39 LEU QD 4 no 100.0 83.5 56.637 67.797 11.160 46 20 yes 2.006 33 90
1 40 GLY QA 124 yes 100.0 66.4 2.938 4.428 1.490 7 5 yes 2.805 3 3
1 41 LEU QB 52 no 10.0 51.1 0.515 1.007 0.492 14 6 yes 1.468 1 1
1 41 LEU QD 12 no 100.0 69.7 11.716 16.809 5.093 26 14 yes 1.475 2 10
1 42 ASN QB 24 yes 100.0 59.6 1.649 2.768 1.119 20 6 yes 1.215 1 6
1 42 ASN QD 115 no 100.0 92.2 0.174 0.188 0.015 7 2 no 0.340 0 0
1 43 GLU QB 88 yes 100.0 70.8 1.356 1.916 0.560 9 5 no 0.837 0 2
1 43 GLU QG 134 no 70.0 64.5 1.580 2.450 0.869 6 3 yes 1.680 7 15
1 44 GLU QB 163 yes 80.0 45.8 0.656 1.435 0.778 5 2 yes 1.220 2 7
1 44 GLU QG 120 yes 100.0 48.8 5.153 10.558 5.405 7 3 yes 3.181 14 22
1 45 GLN QB 10 yes 80.0 63.5 1.610 2.534 0.924 27 14 yes 1.466 2 9
1 45 GLN QE 87 yes 100.0 82.9 2.134 2.575 0.441 9 5 no 0.950 0 3
1 45 GLN QG 64 no 90.0 23.0 0.737 3.207 2.470 12 3 yes 2.710 3 12
1 46 ILE QG 22 yes 100.0 50.3 0.642 1.278 0.636 20 4 yes 1.747 2 3
1 47 GLU QB 178 yes 100.0 100.0 0.451 0.451 0.000 4 0 no 0.000 0 0
1 47 GLU QG 114 no 100.0 93.0 1.802 1.939 0.136 7 2 no 0.468 0 0
1 48 ARG QB 162 no 100.0 100.0 0.222 0.222 0.000 5 2 no 0.000 0 0
1 48 ARG QD 105 yes 100.0 82.4 1.149 1.395 0.246 8 4 no 0.398 0 0
1 48 ARG QG 133 no 100.0 59.3 0.727 1.225 0.499 6 3 yes 1.152 2 7
1 49 TRP QB 38 yes 80.0 63.0 1.120 1.777 0.658 18 8 yes 1.718 2 3
1 50 PHE QB 14 no 70.0 8.0 0.224 2.811 2.587 24 12 yes 1.637 1 7
1 50 PHE QD 228 no 100.0 100.0 1.291 1.291 0.000 2 1 no 0.000 0 0
1 50 PHE QE 172 no 70.0 51.1 0.760 1.486 0.727 5 4 no 0.426 0 0
1 51 ARG QB 102 no 70.0 36.1 0.333 0.924 0.591 8 3 no 0.585 0 1
1 51 ARG QD 140 yes 90.0 49.7 1.685 3.391 1.706 6 4 yes 2.077 5 6
1 51 ARG QG 236 no 10.0 3.1 0.001 0.039 0.038 1 0 no 0.510 0 1
1 52 ARG QB 63 yes 100.0 79.5 3.290 4.138 0.849 12 3 yes 1.224 2 12
1 52 ARG QD 161 no 70.0 85.2 0.058 0.068 0.010 5 2 no 0.338 0 0
1 52 ARG QG 119 no 90.0 58.2 0.109 0.188 0.079 7 3 no 0.693 0 1
1 53 LYS QB 35 no 80.0 34.7 1.310 3.776 2.466 18 6 yes 2.639 6 7
1 53 LYS QD 78 no 60.0 0.1 0.001 0.947 0.947 10 8 yes 1.130 2 7
1 53 LYS QE 198 no 30.0 94.4 0.077 0.081 0.005 4 4 no 0.262 0 0
1 53 LYS QG 30 no 70.0 4.6 0.046 0.990 0.945 19 9 yes 2.000 4 6
1 54 GLU QB 18 no 80.0 54.5 3.301 6.061 2.760 22 7 yes 2.150 8 15
1 54 GLU QG 48 no 60.0 7.1 0.518 7.257 6.739 16 8 yes 3.939 14 22
1 55 GLN QB 110 no 60.0 15.6 1.125 7.191 6.066 7 1 yes 3.050 12 17
1 55 GLN QG 72 no 70.0 32.5 0.930 2.867 1.936 10 3 yes 2.565 6 27
1 56 GLN QB 206 yes 100.0 99.0 0.954 0.964 0.009 3 0 no 0.238 0 0
1 56 GLN QG 177 yes 90.0 95.3 1.662 1.744 0.082 4 0 no 0.667 0 1
1 57 ILE QG 28 no 50.0 10.4 0.222 2.128 1.906 19 4 yes 1.459 5 22
1 58 GLY QA 82 yes 100.0 83.9 2.058 2.452 0.394 9 1 no 0.730 0 4
1 59 TRP QB 44 yes 90.0 18.1 1.324 7.334 6.010 17 6 yes 2.260 18 24
1 60 SER QB 98 yes 80.0 60.0 0.132 0.220 0.088 8 1 no 0.599 0 2
1 61 HIS QB 60 no 40.0 9.2 0.099 1.078 0.979 13 4 yes 1.694 1 11
1 62 PRO QB 75 no 50.0 81.1 0.253 0.312 0.059 10 5 no 0.076 0 0
1 62 PRO QD 32 no 100.0 67.3 1.891 2.808 0.917 19 10 yes 1.358 1 9
1 62 PRO QG 193 no 100.0 27.5 0.202 0.734 0.532 4 3 no 0.412 0 0
1 63 GLN QB 151 yes 80.0 48.1 1.885 3.922 2.037 5 1 yes 2.417 4 13
1 63 GLN QG 100 no 70.0 2.2 0.045 2.037 1.991 8 2 yes 3.180 3 12
1 64 PHE QB 80 yes 90.0 61.0 0.327 0.536 0.209 9 0 no 0.694 0 4
1 64 PHE QD 222 no 70.0 62.9 0.379 0.603 0.224 2 0 no 0.914 0 2
1 65 GLU QB 127 no 50.0 17.8 0.051 0.286 0.235 6 1 yes 0.807 0 5
1 65 GLU QG 205 no 40.0 52.1 0.213 0.409 0.195 3 0 yes 1.428 1 4
1 66 LYS QB 150 no 80.0 55.5 0.261 0.470 0.209 5 1 yes 1.029 1 3
1 66 LYS QD 240 no 90.0 100.0 0.032 0.032 0.000 1 1 no 0.000 0 0
1 66 LYS QE 221 no 80.0 90.4 0.084 0.092 0.009 2 0 no 0.851 0 1
1 66 LYS QG 220 no 10.0 100.0 0.018 0.018 0.000 2 0 no 0.000 0 0
2 2 GLU QB 149 no 100.0 100.0 0.022 0.022 0.000 5 1 no 0.466 0 0
2 2 GLU QG 227 no 90.0 82.3 0.027 0.033 0.006 2 1 no 0.511 0 1
2 3 LYS QB 185 no 20.0 0.5 0.006 1.180 1.174 4 2 yes 2.469 2 4
2 3 LYS QD 173 no 70.0 51.8 0.315 0.608 0.293 5 5 yes 1.215 1 4
2 3 LYS QE 197 no 70.0 20.4 0.432 2.120 1.688 4 4 yes 1.062 1 4
2 3 LYS QG 160 no 70.0 48.5 0.267 0.551 0.284 5 2 yes 1.144 2 2
2 4 ARG QB 69 no 60.0 46.1 2.555 5.540 2.985 11 5 yes 3.968 8 13
2 4 ARG QD 209 no 60.0 19.6 0.308 1.575 1.267 3 1 yes 2.390 2 3
2 4 ARG QG 179 no 60.0 51.3 0.434 0.845 0.411 4 1 no 0.842 0 5
2 5 PRO QB 126 no 60.0 28.5 0.128 0.449 0.321 6 1 no 0.755 0 5
2 6 ARG QB 184 yes 90.0 80.9 1.107 1.368 0.261 4 2 yes 1.095 1 1
2 6 ARG QD 139 yes 80.0 40.0 0.863 2.159 1.296 6 4 yes 1.444 4 11
2 6 ARG QG 159 yes 80.0 56.2 0.767 1.364 0.597 5 2 yes 1.146 1 6
2 8 GLU QB 74 no 60.0 86.0 0.529 0.615 0.086 10 5 no 0.000 0 0
2 8 GLU QG 121 no 70.0 82.5 1.916 2.321 0.405 7 4 no 0.996 0 2
2 9 PHE QB 7 yes 100.0 60.6 7.650 12.631 4.981 28 12 yes 2.377 10 24
2 9 PHE QD 169 yes 100.0 93.2 4.321 4.637 0.316 5 3 no 0.508 0 1
2 10 SER QB 57 yes 90.0 90.6 0.897 0.990 0.093 13 0 no 0.681 0 1
2 11 GLU QB 144 no 30.0 26.6 0.027 0.101 0.074 5 0 no 0.632 0 2
2 12 GLU QB 66 yes 80.0 15.2 0.657 4.312 3.655 11 4 yes 2.564 10 24
2 12 GLU QG 89 no 30.0 14.1 0.428 3.025 2.597 9 6 yes 3.835 3 8
2 13 GLN QB 19 yes 80.0 47.2 0.538 1.141 0.603 21 8 yes 1.215 3 7
2 13 GLN QG 65 no 60.0 29.7 0.806 2.716 1.910 11 4 yes 1.633 8 11
2 14 LYS QB 132 no 100.0 94.6 1.078 1.139 0.061 6 3 no 0.403 0 0
2 14 LYS QD 183 no 50.0 31.2 0.199 0.638 0.439 4 2 yes 0.978 0 8
2 14 LYS QE 192 no 60.0 25.5 0.397 1.556 1.160 4 3 yes 1.410 5 6
2 14 LYS QG 104 no 90.0 56.9 0.798 1.404 0.606 8 4 no 0.476 0 0
2 15 LYS QB 107 no 50.0 52.9 0.667 1.261 0.594 8 5 yes 1.847 3 5
2 15 LYS QD 213 no 70.0 16.9 0.028 0.166 0.138 3 3 no 0.466 0 0
2 15 LYS QE 91 yes 80.0 5.7 0.177 3.085 2.908 9 7 yes 2.341 9 22
2 15 LYS QG 138 no 60.0 2.2 0.009 0.431 0.422 6 4 yes 0.894 0 5
2 17 LEU QB 41 yes 100.0 99.3 1.872 1.886 0.014 18 10 no 0.103 0 0
2 17 LEU QD 5 no 100.0 82.7 15.731 19.025 3.295 44 20 yes 1.116 2 15
2 18 ASP QB 94 no 40.0 99.0 0.014 0.014 0.000 8 0 no 0.038 0 0
2 19 LEU QB 158 no 30.0 100.0 0.020 0.020 0.000 5 2 no 0.000 0 0
2 19 LEU QD 15 no 100.0 75.9 7.051 9.295 2.244 24 16 yes 2.128 7 21
2 21 PHE QB 226 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 24 ASP QB 196 yes 80.0 13.7 0.542 3.952 3.410 4 4 yes 2.411 1 4
2 25 ARG QB 235 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 26 ARG QB 182 no 60.0 6.1 0.025 0.400 0.376 4 2 no 0.474 0 0
2 26 ARG QD 234 no 70.0 50.7 0.753 1.486 0.733 1 0 yes 3.700 1 3
2 27 LEU QB 39 yes 80.0 50.7 1.908 3.767 1.859 18 9 yes 1.855 2 7
2 27 LEU QD 1 no 90.0 62.6 25.769 41.180 15.410 48 18 yes 2.906 46 109
2 29 PRO QB 204 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 29 PRO QD 203 no 10.0 51.8 0.107 0.207 0.100 3 0 no 0.889 0 1
2 30 GLU QB 93 no 50.0 68.2 1.557 2.283 0.726 8 0 yes 2.371 5 5
2 30 GLU QG 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 TRP QB 143 yes 90.0 53.2 0.399 0.750 0.351 5 0 yes 1.137 1 4
2 32 ARG QB 25 no 70.0 19.1 1.428 7.489 6.062 20 10 yes 3.000 14 26
2 32 ARG QD 211 no 30.0 100.0 0.056 0.056 0.000 3 2 no 0.000 0 0
2 33 ARG QB 131 no 50.0 8.3 0.090 1.082 0.992 6 3 yes 0.953 0 7
2 33 ARG QD 83 no 70.0 31.6 1.091 3.448 2.357 9 4 yes 2.067 5 13
2 33 ARG QG 157 no 50.0 74.7 0.091 0.122 0.031 5 2 no 0.316 0 0
2 34 TYR QB 49 yes 80.0 29.3 0.194 0.664 0.470 15 4 yes 1.169 1 2
2 34 TYR QD 113 yes 90.0 68.0 1.072 1.576 0.505 7 2 no 0.747 0 9
2 35 LEU QB 53 no 70.0 12.2 0.195 1.594 1.399 14 7 yes 2.338 4 7
2 35 LEU QD 34 no 90.0 73.7 3.171 4.299 1.129 18 6 yes 1.465 3 10
2 36 SER QB 45 no 70.0 40.6 3.993 9.837 5.845 16 4 yes 2.478 15 29
2 37 GLN QB 156 no 30.0 5.7 0.019 0.328 0.310 5 2 no 0.448 0 0
2 38 ARG QB 181 no 70.0 7.5 0.090 1.201 1.111 4 2 yes 1.507 1 3
2 38 ARG QD 231 no 90.0 2.7 0.042 1.540 1.498 2 2 yes 1.324 2 3
2 38 ARG QG 218 no 10.0 85.8 0.019 0.022 0.003 2 0 no 0.142 0 0
2 39 LEU QB 55 yes 100.0 51.0 1.443 2.832 1.389 14 9 yes 1.256 1 15
2 39 LEU QD 3 no 100.0 83.3 56.570 67.939 11.369 46 20 yes 2.002 36 89
2 40 GLY QA 123 yes 100.0 66.5 2.927 4.402 1.475 7 5 yes 2.812 3 3
2 41 LEU QB 51 no 10.0 50.5 0.513 1.015 0.502 14 6 yes 1.483 1 1
2 41 LEU QD 11 no 100.0 69.4 11.725 16.893 5.168 26 14 yes 1.453 2 9
2 42 ASN QB 23 yes 100.0 59.9 1.665 2.779 1.114 20 6 yes 1.206 1 6
2 42 ASN QD 112 no 100.0 91.3 0.174 0.190 0.017 7 2 no 0.366 0 0
2 43 GLU QB 86 yes 100.0 74.2 1.143 1.540 0.397 9 5 no 0.618 0 2
2 43 GLU QG 130 no 70.0 65.9 1.610 2.444 0.834 6 3 yes 1.679 7 15
2 44 GLU QB 155 yes 80.0 45.2 0.645 1.427 0.782 5 2 yes 1.220 2 7
2 44 GLU QG 118 yes 90.0 48.9 5.178 10.593 5.415 7 3 yes 3.183 13 22
2 45 GLN QB 9 yes 80.0 63.2 1.609 2.546 0.938 27 14 yes 1.492 2 11
2 45 GLN QE 85 yes 100.0 82.7 2.180 2.636 0.456 9 5 no 0.864 0 3
2 45 GLN QG 62 no 90.0 23.4 0.755 3.233 2.478 12 3 yes 2.729 3 12
2 46 ILE QG 21 yes 100.0 51.0 0.632 1.238 0.606 20 4 yes 1.749 2 3
2 47 GLU QB 176 yes 100.0 100.0 0.459 0.459 0.000 4 0 no 0.000 0 0
2 47 GLU QG 111 no 100.0 92.4 1.771 1.916 0.145 7 2 no 0.465 0 0
2 48 ARG QB 154 no 100.0 100.0 0.223 0.223 0.000 5 2 no 0.000 0 0
2 48 ARG QD 103 yes 100.0 82.8 1.160 1.400 0.241 8 4 no 0.375 0 0
2 48 ARG QG 129 no 100.0 58.5 0.735 1.255 0.520 6 3 yes 1.152 3 7
2 49 TRP QB 37 yes 80.0 61.8 1.080 1.748 0.668 18 8 yes 1.707 2 3
2 50 PHE QB 13 no 70.0 7.7 0.218 2.816 2.598 24 12 yes 1.625 6 16
2 50 PHE QD 225 no 100.0 100.0 1.291 1.291 0.000 2 1 no 0.000 0 0
2 50 PHE QE 171 no 70.0 51.5 0.797 1.546 0.749 5 4 no 0.440 0 0
2 51 ARG QB 101 no 70.0 33.1 0.293 0.885 0.592 8 3 no 0.584 0 1
2 51 ARG QD 137 yes 90.0 50.4 1.694 3.359 1.664 6 4 yes 2.075 5 6
2 51 ARG QG 233 no 10.0 3.0 0.001 0.039 0.038 1 0 no 0.508 0 1
2 52 ARG QB 61 yes 100.0 80.0 3.323 4.153 0.831 12 3 yes 1.201 2 12
2 52 ARG QD 153 no 80.0 85.8 0.060 0.070 0.010 5 2 no 0.356 0 0
2 52 ARG QG 117 no 90.0 58.4 0.111 0.189 0.079 7 3 no 0.695 0 1
2 53 LYS QB 33 no 80.0 43.7 1.184 2.708 1.525 18 6 yes 1.935 6 7
2 53 LYS QD 77 no 60.0 0.5 0.004 0.885 0.880 10 8 yes 1.128 2 6
2 53 LYS QE 195 no 40.0 83.3 0.082 0.099 0.016 4 4 no 0.275 0 0
2 53 LYS QG 29 no 70.0 16.7 0.120 0.716 0.597 19 9 yes 1.987 2 4
2 54 GLU QB 17 no 80.0 59.5 3.362 5.649 2.288 22 7 yes 2.138 7 15
2 54 GLU QG 47 no 50.0 5.6 0.308 5.513 5.204 16 8 yes 2.945 14 22
2 55 GLN QB 109 no 60.0 18.7 1.372 7.332 5.960 7 1 yes 3.046 12 17
2 55 GLN QG 71 yes 80.0 33.1 0.976 2.953 1.977 10 3 yes 1.729 8 18
2 56 GLN QB 202 yes 100.0 99.0 0.931 0.940 0.009 3 0 no 0.239 0 0
2 56 GLN QG 175 yes 90.0 94.9 1.658 1.748 0.090 4 0 no 0.722 0 1
2 57 ILE QG 27 no 50.0 9.5 0.198 2.092 1.893 19 4 yes 1.459 5 23
2 58 GLY QA 81 yes 100.0 83.8 2.055 2.452 0.397 9 1 no 0.725 0 4
2 59 TRP QB 43 yes 90.0 18.2 1.336 7.326 5.990 17 6 yes 2.236 18 24
2 60 SER QB 97 yes 80.0 59.8 0.131 0.220 0.088 8 1 no 0.600 0 2
2 61 HIS QB 59 no 40.0 10.2 0.111 1.089 0.977 13 4 yes 1.710 1 10
2 62 PRO QB 73 no 50.0 79.2 0.228 0.287 0.060 10 5 no 0.077 0 0
2 62 PRO QD 31 no 100.0 67.0 1.857 2.770 0.914 19 10 yes 1.350 1 9
2 62 PRO QG 191 no 100.0 27.6 0.201 0.728 0.527 4 3 no 0.479 0 0
2 63 GLN QB 148 yes 80.0 44.9 1.769 3.941 2.171 5 1 yes 2.692 3 13
2 63 GLN QG 99 no 70.0 1.4 0.029 2.041 2.011 8 2 yes 3.175 3 12
2 64 PHE QB 79 yes 90.0 60.8 0.327 0.538 0.211 9 0 no 0.698 0 4
2 64 PHE QD 217 no 80.0 90.8 0.714 0.786 0.072 2 0 no 0.492 0 0
2 65 GLU QB 125 no 50.0 17.7 0.051 0.286 0.235 6 1 yes 0.804 0 5
2 65 GLU QG 201 no 50.0 53.0 0.217 0.409 0.192 3 0 yes 1.428 1 4
2 66 LYS QB 147 no 80.0 63.1 0.294 0.466 0.172 5 1 no 0.914 0 3
2 66 LYS QD 239 no 90.0 100.0 0.031 0.031 0.000 1 1 no 0.558 0 1
2 66 LYS QE 216 no 80.0 90.6 0.082 0.091 0.009 2 0 no 0.843 0 1
2 66 LYS QG 215 no 10.0 100.0 0.018 0.018 0.000 2 0 no 0.000 0 0
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